Mechanistic insights into regioselective polymerization of 1,3‐Dienes catalyzed by a bipyridine‐ligated iron complex: A DFT study |
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| Authors: | Lun Luo Xiaohui Kang Guangli Zhou Si Chen Gen Luo Jingping Qu Yi Luo |
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| Affiliation: | State Key Laboratory of Fine Chemicals, School of Pharmaceutical Science and Technology, Dalian University of Technology, Dalian, People's Republic of China |
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| Abstract: | The regioselective polymerizations of isoprene and 3‐methyl‐pentadiene catalyzed by a cationic iron (II) complex bearing bipyridine ligand have been computationally studied. Having achieved an agreement between calculation and experiment, it is found that the open‐shell unpaired 3d‐electrons localize on Fe center rather than partially distribute on the redox‐active bipyridine ligand. The steric effect plays a more important role in controlling the regioselectivity in comparison with electronic factors. The deformation energy is mainly contributed by monomer and Fe‐alkyl moieties rather than the bipyridine ligands themselves, although noncyclopentadienyl ancillary ligands are often deformed in most insertion transition states for selective polymerization of olefin. © 2016 Wiley Periodicals, Inc. |
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| Keywords: | bipyridine iron regioselectivity polymerization DFT |
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